BioLiP

PDB

BioLiP

PDB CCD ID:

A1IRH

Number of entries in BioLiP:

Chemical formula:

C9 H12 O3 S

InChI:

InChI=1S/C9H12O3S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3,(H,10,11,12)

InChIKey:

LXFQSRIDYRFTJW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(C)c(c(C)c1)[S](O)(=O)=O
OpenEye OEToolkits 2.0.7	Cc1cc(c(c(c1)C)S(=O)(=O)O)C

Name:

2,4,6-trimethylbenzenesulfonic acid;
2,4,6-trimethylbenzenesulfonate

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).